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HfScHg

Alexandria ALEX

Alex-ID: agm005644693 · Space group: Cmcm (#63)

Basic Information

Formula
HfScHg
Alex-ID
agm005644693
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
134.11
ų
Cell a
3.2352
Å
Cell b
4.6143
Å
Cell c
9.1164
Å
α angle
89.97
°
β angle
80.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfScHg
Hf
2.00 · 33.3%
Sc
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.1856
eV/atom
Corrected total energy
-34.4052
eV
Raw total energy
-34.4052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.3521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

ScHg Hf

Computed at

2023-06-19 12:26:03.974446

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644693).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005644693
data_agm005644693
_cell_length_a     3.23518
_cell_length_b     4.61429
_cell_length_c     9.11641
_cell_angle_alpha  89.97498
_cell_angle_beta   80.20627
_cell_angle_gamma  89.99655
_cell_volume       134.10726
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Hf1 Hf 0.83866 0.29112 0.82563 1.00000
  Hf2 Hf 0.40627 0.79110 0.68668 1.00000
  Sc1 Sc 0.00823 0.29101 0.48240 1.00000
  Sc2 Sc 0.23667 0.79123 0.02986 1.00000
  Hg1 Hg 0.67443 0.29121 0.15704 1.00000
  Hg2 Hg 0.57031 0.79102 0.35529 1.00000
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